38 lines
842 B
Nix
38 lines
842 B
Nix
|
{ stdenv, fetchurl
|
||
|
|
, gfortran, mpi
|
||
|
|
}:
|
||
|
|
|
||
|
|
stdenv.mkDerivation {
|
||
|
|
version = "1.10";
|
||
|
|
pname = "DL_POLY_Classic";
|
||
|
|
|
||
|
|
src = fetchurl {
|
||
|
|
url = "https://ccpforge.cse.rl.ac.uk/gf/download/frsrelease/574/8924/dl_class_1.10.tar.gz";
|
||
|
|
sha256 = "1r76zvln3bwycxlmqday0sqzv5j260y7mdh66as2aqny6jzd5ld7";
|
||
|
|
};
|
||
|
|
|
||
|
|
buildInputs = [ mpi gfortran ];
|
||
|
|
|
||
|
|
configurePhase = ''
|
||
|
|
cd source
|
||
|
|
cp -v ../build/MakePAR Makefile
|
||
|
|
'';
|
||
|
|
|
||
|
|
buildPhase = ''
|
||
|
|
make dlpoly
|
||
|
|
'';
|
||
|
|
|
||
|
|
installPhase = ''
|
||
|
|
mkdir -p $out/bin
|
||
|
|
cp -v ../execute/DLPOLY.X $out/bin
|
||
|
|
'';
|
||
|
|
|
||
|
|
meta = with stdenv.lib; {
|
||
|
|
homepage = "https://www.ccp5.ac.uk/DL_POLY_C";
|
||
|
|
description = "DL_POLY Classic is a general purpose molecular dynamics simulation package";
|
||
|
|
license = licenses.bsdOriginal;
|
||
|
|
platforms = [ "x86_64-linux" ];
|
||
|
|
maintainers = [ maintainers.costrouc ];
|
||
|
|
};
|
||
|
|
}
|